[(1R,2R,3R,5R,8S,9R,11R,13R,15R,16S,17S,18S,20S)-17,18-diacetyloxy-3-(furan-3-carbonyl)-2,20-bis(2-methoxy-2-oxoethyl)-3,11,15-trimethyl-6,10,12,19-tetraoxaheptacyclo[9.7.1.18,15.01,9.05,9.08,13.013,17]icosan-16-yl] 2-methylpropanoate

Details

• Internal ID: 1d70b48b-b2a9-4de8-a5dd-cfaff3ed9a37
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
• IUPAC Name: [(1R,2R,3R,5R,8S,9R,11R,13R,15R,16S,17S,18S,20S)-17,18-diacetyloxy-3-(furan-3-carbonyl)-2,20-bis(2-methoxy-2-oxoethyl)-3,11,15-trimethyl-6,10,12,19-tetraoxaheptacyclo[9.7.1.18,15.01,9.05,9.08,13.013,17]icosan-16-yl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OC1C2(CC34C1(C(C56C(C(CC7C5(C3(C2CC(=O)OC)CO7)OC(O4)(O6)C)(C)C(=O)C8=COC=C8)CC(=O)OC)OC(=O)C)OC(=O)C)C
• SMILES (Isomeric): CC(C)C(=O)O[C@H]1[C@@]2(C[C@]34[C@]1([C@H]([C@]56[C@@H]([C@](C[C@@H]7[C@@]5([C@@]3([C@H]2CC(=O)OC)CO7)O[C@](O4)(O6)C)(C)C(=O)C8=COC=C8)CC(=O)OC)OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C38H46O16/c1-18(2)28(44)50-29-32(6)16-35-34(22(32)12-25(41)45-8)17-48-24-14-31(5,27(43)21-10-11-47-15-21)23(13-26(42)46-9)36(38(24,34)54-33(7,52-35)53-36)30(49-19(3)39)37(29,35)51-20(4)40/h10-11,15,18,22-24,29-30H,12-14,16-17H2,1-9H3/t22-,23+,24+,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-/m0/s1
• InChI Key: RLEGPSABDUUZFS-XTDJTBKBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₆O₁₆
• Molecular Weight: 758.80 g/mol
• Exact Mass: 758.27858538 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: 1.40

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.88%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.08%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.38%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.19%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	95.21%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.43%	97.09%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	91.14%	95.71%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.01%	94.80%
CHEMBL5028	O14672	ADAM10	89.70%	97.50%
CHEMBL2581	P07339	Cathepsin D	89.53%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.52%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	89.25%	91.19%
CHEMBL226	P30542	Adenosine A1 receptor	88.78%	95.93%
CHEMBL4208	P20618	Proteasome component C5	88.74%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.80%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.24%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.09%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.26%	91.07%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.18%	98.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.14%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.46%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.41%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.29%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.13%	96.77%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.01%	94.00%

Plants that contains it

• Pseudocedrela kotschyi

Cross-Links

• PubChem: 163105833
• LOTUS: LTS0080486
• wikiData: Q105239894